PUBLICATIONS
68 L. Rincon, C. Beltrán, C. Zambrano, A. Barrios, A. Reyes, F.J Torres, On the interplay between the nuclear-nuclear repulsion and the electronic components of the reaction
force, J. Phys. Chem. A, Submitted (2025)
67 L. Martins, M. Bergami, J. Charry, A. Reyes, K. Coutinho, M. Varella, Positronium atoms solvated in liquid alcohols: a Multicomponent Quantum Mechanics/Molecular Mechanics Approach, J. Phys. Chem. B, 129, 12503−12517 (2025)
66 R. Porras-Roldan, J. Charry, F. Moncada, R. Flores-Moreno, M.T. do N. Varella, A. Reyes, Watch out electrons!: Positron Binding Redefines Chemical Bonding in Be2, Chem.
Sci. 16, 22322 (2025)
65 I.S. Beltran-Orta, J.R. Valdez-Ruvalcaba, M. Mendez, J.A. Flores-Ramos, P.D. Astudillo-Sanchez, A. Reyes, R. Flores-Moreno, Analytic calculation of nuclear Fukui functions
with Auxiliary Density Perturbation Theory, Comput. Theor. Chem. 1253, 115387 (2025)
64 L. Rincón, W.M. Rodríguez, J.R. Mora, C. Zambrano, L.E. Seijas, A. Reyes, F.J. Torres, A redefinition of global conceptual density functional theory reactivity indexes by
means of the cubic expansions of the energy, PCCP, 27, 8174 (2025)
63 F. Moncada, A. Reyes, L.G.M. Pettersson, Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals, J. Chem. Phys. 162, 024110 (2025)
62 M. Bergami, J. Charry, A. Reyes, K. Coutinho, MT do N. Varella, Does positron attachment take place in water solution?, J. Phys. Chem B, 128, 10178 (2024)
61 D. Archila, F. Moncada, J. Charry, MT do N. Varella, R. Flores-Moreno, F.J. Torres, A. Reyes, Two-positron-bonded dihalides: Ps2XY (X,Y=F,Cl,Br), Chem. Eur. J., 30,
e202402618 (2024)
60 R. Porras-Roldan, F. Moncada, J. Charry, MT do N. Varella, R. Flores-Moreno, A. Reyes, Electron superhalogens as positronium superhalogens, PCCP, 26, 18881 (2024)
59 F. Moncada, W. Quintero, E. Posada, L.G.M. Pettersson, A. Reyes, A nuclear configuration interaction approach to study nuclear spin effects: an application to ortho- and
para-3He2@C60, ChemPhysChem. 25, e202300498 (2024)
58 R.D. Guerrero, A. Reyes, Optimizing Quantum Control Pulses with Gaussian Process Priors: The Spectral Way, J. Phys. Chem. A 127, 29 6123-6134 (2023)
57 F. Moncada, A. Reyes, Multicomponent Wavefunction-in-DFT Embedding For Positronium Molecules, J. Chem. Phys. 158, 134101 (2023)
56 J. Charry, F. Moncada, M. Barborini, L. Pedraza-González, MT do N. Varella, A. Tkatchenko, A. Reyes, The three-center two-positron bond, Chem. Sci. 13, 13795 (2022)
55 M. Bergami, ALD Santana, J. Charry, A. Reyes, K. Coutinho, MT do N. Varella, Multicomponent QM/MM Study of Hydrated Positronium, J. Phys. Chem. B 126, 2699 (2022)
54 F. Moncada, L. Pedraza-González, J. Charry, MT do N. Varella, A. Reyes, Covalent bonds in positron dihalides, Chem. Sci. 11, 44 (2020)
53 J. M. Rodas, J. F. Galindo, A. Roitberg, A. Reyes, APMO and QM/MM approach: Efficient computation of proton binding energies and affinities, J. Mol. Model. 25, 316 (2019)
52 F. Moncada, J. Charry and A. Reyes, The Any Particle Molecular Orbital approach: A short review of the theory and applications, Int. J. Quant. Chem. 119, e2570 (2019)
51 J. Charry and M.T. Varella and A. Reyes, Binding matter with antimatter: The covalent positron bond, Angew. Chem. Int. Ed. 57, 8859 (2018)
50 E. Posada and A. Reyes, The Any Particle Molecular Orbital Grid-based Hartree-Fock (APMO-GBHF) Approach, J. Chem. Phys. 118, 084113 (2018)
49 L. Pedraza-González, J.A. Charry, W. Quintero, J. Alí-Torres, A. Reyes, Fast and accurate prediction of proton affinities, Phys. Chem. Chem. Phys. 19, 25324 (2017)
48 J. Charry, L. Pedraza-González, A. Reyes, On the physical interpretation of the nuclear molecular orbital energy, J. Chem. Phys. 146, 214103 (2017)
47 F.S. Moncada, R. Flores-Moreno, A. Reyes, Theoretical calculation of polarizability isotope effects, J. Mol. Model., 23, 90 (2017)
46 L. Pedraza-González, J. Galindo, R. González and A. Reyes, Revisiting the solvent effect on the nucleophile and leaving group of SN2 reactions, J. Phys. Chem. A, 120, 8360
(2016)
45 Y. Tsukamoto, Y. Ikabata, J. Romero, A. Reyes, and H. Nakai, Divide-and-Conquer second-order proton propagator method, Phys. Chem. Chem. Phys., 18, 27422 (2016)
44 L. Pedraza-González, J. Romero, J. Alí-Torres and A. Reyes, Prediction of proton affinities of organic molecules, Phys. Chem. Chem. Phys., 18, 27185 (2016)
43 R. D. Guerrero, C. A. Arango, A. Reyes, Analytical optimal pulse shapes obtained with genetic algorithms (Retinal), J. Chem. Phys., 145, 031101 (2016)
42 R. D. Guerrero, C. A. Arango, A. Reyes, Analytical optimal pulse shapes obtained with genetic algorithms, J. Chem. Phys, 143, 124108 (2015)
41 E. Posada, F. S. Moncada, A. Reyes, Negative muon chemistry: The quantum muon effect and finite nuclear mass effect, J. Phys. Chem. A, 118, 9491 (2014)
40 J. Romero, J. Charry, R. Flores-Moreno, MT do N. Varella, A. Reyes, Calculation of positron binding energies, J. Chem. Phys., 141, 114103 (2014)
39 J. Charry, J. Romero, MT do N. Varella, A. Reyes, Positron binding energies of amino acids, Phys. Rev. A, 89, 052709 (2014)
38 S. Pan, D. Moreno, J. L. Cabellos, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj, Strong Be-Ng bonds, J. Phys. Chem. A, 118, 487 (2014)
37 H. J. Bohórquez, A. Reyes, The atomic Pauli energy grows exponentially with the electronic localization, Mol. Phys., 112, 416 (2014)
36 J. Romero, A. Restrepo, A. Reyes, Solvent isotope effects on the hydration of alkaline cations, Mol. Phys., 112, 518 (2014)
35 R. D. Guerrero, C. A. Arango, A. Reyes, Optimal control of wave-packets: a semiclassical approach, Mol. Phys., 112, 408 (2014)
34 J. Romero, J. Charry, H. Nakai, A. Reyes, Improving quasiparticle second order electron propagator calculations, Chem. Phys. Lett., 591, 82 (2014)
33 R. Fernandez-Maestre, A. Reyes, H. H. Hill, Drift behavior of caffeine and glucosamine in ion mobility spectrometer, Bull. Korean Chem. Soc., 35, 1023 (2014)
32 R. Flores-Moreno, E. F. Posada, et al., LOWDIN: The Any Particle Molecular Orbital Code, Int. J. Quant. Chem., 114, 50 (2014)
31 S. Pan, S. Jalife, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj. Attractive Xe-Li interaction, Comp. Theor. Chem, 1021, 62 (2013)
30 A. Reyes, P. A. Cuervo, et al., Theoretical investigation of the selectivity in intramolecular cyclizations, J. Mol. Mod., 19, 3611 (2013)
29 M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, R. Flores-Moreno. A generalized any particle propagator theory, J. Chem. Phys., 138, 194108 (2013)
28 N. F. Aguirre, E.F. Posada, et al., Including nuclear quantum effects into highly correlated electronic structure calculations, J. Chem. Phys., 138, 184113 (2013)
27 F. S. Moncada, S. D. Cruz, A. Reyes, Electronic properties of atoms and molecules containing negative muons, Chem. Phys. Lett., 570, 16 (2013)
26 F. Moncada, L. Uribe. J. Romero, A. Reyes, Hydrogen isotope effects: protonated rare gas clusters, Int. J. Quant. Chem., 113, 1556 (2013)
25 K. Pineda-Urbina, R. D. Guerrero, A. Reyes, Z. Gomez-Sandoval, R. Flores-Moreno, Shape entropy’s response, J. Mol. Mod., 19, 1677 (2013)
24 J. González, E. Florez, J. Romero, A. Reyes, A. Restrepo, Microsolvation of Mg2+, Ca2+, J. Mol. Mod., 19, 1763 (2013)
23 S. Pan, M. Contreras, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj, C5Li+7 and O2Li +5 trapping agents, Chem. Eur. J. , 19, 2322 (2013)
22 N. Nuñez, A. Reyes, R. Quevedo, Hydrogen bond assisted synthesis of azacyclophanes, Tetrahedron Lett., 53, 530 (2012)
21 F. Moncada, R. Flores, A. Reyes, Non-Born-Oppenheimer DFT calculations with cubic scaling, Chem. Phys., 400, 103 (2012)
20 F. Moncada, D. Cruz, A. Reyes, Muonic alchemy: Transmuting elements with negative muons, Chem. Phys. Lett., 539-540, 209 (2012)
19 J. Romero, E. Posada, R. Flores-Moreno, A. Reyes, Generalized any particle propagator theory, J. Chem. Phys., 137, 074105 (2012)
18 D. V. Moreno, S. A. González, A. Reyes, Turning symmetric an asymmetric hydrogen bond, J. Chem. Phys., 134, 024115 (2011)
17 E. F. Posada, F. Moncada, A. Reyes, Optimización del paquete computacional APMO, Rev. Colomb. Quim., 40, 35 (2011)
16 J. Romero, A. Reyes, J. David, A. Restrepo, Understanding microsolvation of Li+, Phys. Chem. Chem. Phys., 13, 15624 (2011)
15 R. Quevedo, I. Ortiz and A. Reyes, Synthesis and conformational analysis of Azacyclophanes, Tetrahedron Lett., 51, 1216 (2010)
14 S. A. González, A. Reyes, Hydrogen isotope effects on the He2H+ complex, Int. J. Quant. Chem., 110, 689 (2010)
13 F. Moncada, S. A. González, A. Reyes, Hydrogen isotope effects in (XSO4-H-SO4X)− complexes, Mol. Phys., 108, 1545 (2010)
12 D. V. Moreno, S. A. González and A. Reyes, Secondary hydrogen isotope effects on cation-π complexes, J. Phys. Chem. A, 114, 9231 (2010)
11 J. Romero, A. Reyes and J. Wist, Secondary deuterium isotope effects on the acidity of glycine, Spectrochim. Acta. Part A, 77, 845 (2010)
10 A. Rivera, D. Moyano, M. Maldonado, J. Ríos-Motta, A. Reyes, FTIR and DFT of small aminal cages, Spectrochim. Acta, Part A, 74, 588 (2009)
9 S. A. González, A. Reyes, Implementación del método del gradiente analítico en teoría APMO, Rev. Colom. Quim., 38, 117 (2009)
8 N. Forero, S. A. González, A. Reyes, Efecto isotópico de hidrógeno en aducto borano-carbonilo, Rev. Colom. Quim., 38, 135 (2009)
7 I. Ortiz, S. A. González, A. Reyes, Efecto de isótopo de hidrógeno en complejos MH · · ·HF, Rev. Colom. Quim., 38, 143 (2009)
6 S. A. González, N. F. Aguirre, A. Reyes, APMO: A computer program for nuclear quantum effects, Rev. Colomb. Quim., 37, 93 (2008)
5 S. A. González, N. F. Aguirre, A. Reyes, Theoretical investigation of isotope effects: APMO code, Int. J. Quant. Chem., 108, 1742 (2008)
4 G. A. Parada, D. Fernández, et al., Síntesis y estudio teórico DFT de compuestos de Ru(II), Rev. Colomb. Quim., 36, 186 (2007)
3 A. B. Pacheco, B. Thorndyke, A. Reyes, and D. A. Micha, Lithium attached to a helium cluster, J. Chem. Phys., 127, 244504 (2007)
2 A. B. Pacheco, A. Reyes, D. A. Micha, Light emission in alkali atom-noble gas atom collisions, J. Chem. Phys., 125, 154313 (2006)
1 A. B. Pacheco, A. Reyes, D. A. Micha, Dynamics of light emission and absorption, Phys. Rev. A, 74, 062714 (2006)